18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C31H53N3O12 — CID 129026855

IUPAC18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C31H53N3O12/c35-21-24(31(45)46)34-27(38)20-18-23(30(43)44)33-26(37)19-17-22(29(41)42)32-25(36)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-28(39)40/h22-24,35H,1-21H2,(H,32,36)(H,33,37)(H,34,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t22-,23-,24-/m0/s1
InChIKeyMOUSUUJNZYODBM-HJOGWXRNSA-N
MW659.77 g/mol
LogP2.57
Rot. Bonds30

About 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 129026855) has the molecular formula C31H53N3O12 and a molecular weight of 659.77 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID129026855
Molecular FormulaC31H53N3O12
Molecular Weight659.77 g/mol
Exact Mass659.36
IUPAC Name18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C31H53N3O12/c35-21-24(31(45)46)34-27(38)20-18-23(30(43)44)33-26(37)19-17-22(29(41)42)32-25(36)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-28(39)40/h22-24,35H,1-21H2,(H,32,36)(H,33,37)(H,34,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t22-,23-,24-/m0/s1
InChIKeyMOUSUUJNZYODBM-HJOGWXRNSA-N
XLogP2.57
TPSA256.73 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 52.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-iodo-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387749
14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123780808
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 166930578
20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
CID 88943806
20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 122549492
18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid
CID 171814319
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
14-[[(1S)-1-carboxy-4-[2-(methylamino)hydrazinyl]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 155215582

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 129026855) is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is MOUSUUJNZYODBM-HJOGWXRNSA-N. The full InChI is InChI=1S/C31H53N3O12/c35-21-24(31(45)46)34-27(38)20-18-23(30(43)44)33-26(37)19-17-22(29(41)42)32-25(36)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-28(39)40/h22-24,35H,1-21H2,(H,32,36)(H,33,37)(H,34,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t22-,23-,24-/m0/s1.
What are the key properties of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 659.77 g/mol, XLogP of 2.57, 30 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 129026855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).